data_79V # _chem_comp.id 79V _chem_comp.name "(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BRD4592 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-19 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 282.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79V _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TCI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 79V C19 C1 C 0 1 N N N 18.733 -25.243 62.836 -2.560 1.867 -0.897 C19 79V 1 79V C17 C2 C 0 1 N N N 15.782 -22.868 65.404 -4.770 -1.503 0.678 C17 79V 2 79V C16 C3 C 0 1 N N R 16.532 -23.605 64.358 -3.428 -0.919 0.832 C16 79V 3 79V C14 C4 C 0 1 N N R 18.559 -24.295 63.970 -3.425 0.698 -0.421 C14 79V 4 79V C10 C5 C 0 1 Y N N 17.795 -22.138 62.471 -1.215 -0.581 -0.396 C10 79V 5 79V C11 C6 C 0 1 Y N N 19.000 -21.791 61.814 -0.434 -0.751 -1.526 C11 79V 6 79V C12 C7 C 0 1 Y N N 19.007 -21.033 60.623 0.941 -0.679 -1.434 C12 79V 7 79V C13 C8 C 0 1 N N S 17.825 -22.932 63.810 -2.716 -0.661 -0.503 C13 79V 8 79V C01 C9 C 0 1 Y N N 18.691 -19.394 56.467 5.190 -1.282 -0.544 C01 79V 9 79V C02 C10 C 0 1 Y N N 18.131 -18.102 56.431 5.780 -0.210 0.100 C02 79V 10 79V C03 C11 C 0 1 Y N N 17.460 -17.598 57.566 4.998 0.791 0.648 C03 79V 11 79V C04 C12 C 0 1 Y N N 17.341 -18.391 58.744 3.621 0.724 0.553 C04 79V 12 79V C05 C13 C 0 1 Y N N 17.896 -19.726 58.779 3.021 -0.356 -0.096 C05 79V 13 79V C06 C14 C 0 1 Y N N 18.577 -20.175 57.628 3.815 -1.360 -0.645 C06 79V 14 79V C07 C15 C 0 1 Y N N 17.821 -20.555 60.029 1.543 -0.435 -0.201 C07 79V 15 79V C08 C16 C 0 1 Y N N 16.605 -20.861 60.688 0.751 -0.264 0.933 C08 79V 16 79V C09 C17 C 0 1 Y N N 16.588 -21.629 61.881 -0.623 -0.343 0.831 C09 79V 17 79V N15 N1 N 0 1 N N N 17.401 -24.720 64.918 -3.443 0.540 1.046 N15 79V 18 79V N18 N2 N 0 1 N N N 15.215 -22.262 66.233 -5.806 -1.954 0.558 N18 79V 19 79V O20 O1 O 0 1 N N N 17.637 -25.205 61.866 -3.323 3.075 -0.848 O20 79V 20 79V F21 F1 F 0 1 N N N 16.700 -17.891 59.812 2.857 1.702 1.088 F21 79V 21 79V H1 H1 H 0 1 N N N 18.802 -26.263 63.243 -1.688 1.961 -0.250 H1 79V 22 79V H2 H2 H 0 1 N N N 19.668 -24.992 62.314 -2.235 1.684 -1.921 H2 79V 23 79V H3 H3 H 0 1 N N N 15.884 -23.957 63.542 -2.815 -1.457 1.555 H3 79V 24 79V H4 H4 H 0 1 N N N 19.494 -24.166 64.536 -4.419 0.699 -0.869 H4 79V 25 79V H5 H5 H 0 1 N N N 19.940 -22.115 62.236 -0.901 -0.940 -2.480 H5 79V 26 79V H6 H6 H 0 1 N N N 19.953 -20.812 60.151 1.550 -0.812 -2.316 H6 79V 27 79V H7 H7 H 0 1 N N N 18.205 -22.256 64.590 -3.056 -1.293 -1.323 H7 79V 28 79V H8 H8 H 0 1 N N N 19.208 -19.783 55.602 5.806 -2.058 -0.973 H8 79V 29 79V H9 H9 H 0 1 N N N 18.215 -17.499 55.539 6.856 -0.154 0.176 H9 79V 30 79V H10 H10 H 0 1 N N N 17.034 -16.606 57.541 5.464 1.625 1.150 H10 79V 31 79V H11 H11 H 0 1 N N N 19.028 -21.156 57.640 3.356 -2.196 -1.152 H11 79V 32 79V H12 H12 H 0 1 N N N 15.674 -20.503 60.275 1.212 -0.075 1.891 H12 79V 33 79V H13 H13 H 0 1 N N N 15.642 -21.837 62.359 -1.237 -0.211 1.709 H13 79V 34 79V H14 H14 H 0 1 N N N 17.048 -25.639 64.744 -2.575 0.855 1.454 H14 79V 35 79V H16 H16 H 0 1 N N N 17.807 -25.830 61.171 -2.836 3.859 -1.137 H16 79V 36 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 79V C02 C01 DOUB Y N 1 79V C02 C03 SING Y N 2 79V C01 C06 SING Y N 3 79V C03 C04 DOUB Y N 4 79V C06 C05 DOUB Y N 5 79V C04 C05 SING Y N 6 79V C04 F21 SING N N 7 79V C05 C07 SING N N 8 79V C07 C12 DOUB Y N 9 79V C07 C08 SING Y N 10 79V C12 C11 SING Y N 11 79V C08 C09 DOUB Y N 12 79V C11 C10 DOUB Y N 13 79V O20 C19 SING N N 14 79V C09 C10 SING Y N 15 79V C10 C13 SING N N 16 79V C19 C14 SING N N 17 79V C13 C14 SING N N 18 79V C13 C16 SING N N 19 79V C14 N15 SING N N 20 79V C16 N15 SING N N 21 79V C16 C17 SING N N 22 79V C17 N18 TRIP N N 23 79V C19 H1 SING N N 24 79V C19 H2 SING N N 25 79V C16 H3 SING N N 26 79V C14 H4 SING N N 27 79V C11 H5 SING N N 28 79V C12 H6 SING N N 29 79V C13 H7 SING N N 30 79V C01 H8 SING N N 31 79V C02 H9 SING N N 32 79V C03 H10 SING N N 33 79V C06 H11 SING N N 34 79V C08 H12 SING N N 35 79V C09 H13 SING N N 36 79V N15 H14 SING N N 37 79V O20 H16 SING N N 38 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 79V SMILES ACDLabs 12.01 "C(C1NC(C#N)C1c3ccc(c2c(cccc2)F)cc3)O" 79V InChI InChI 1.03 "InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1" 79V InChIKey InChI 1.03 RECLLIAWOQFAMC-ULQDDVLXSA-N 79V SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F" 79V SMILES CACTVS 3.385 "OC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3ccccc3F" 79V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F" 79V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 79V "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile" 79V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R})-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 79V "Create component" 2016-09-19 RCSB 79V "Initial release" 2017-05-31 RCSB 79V "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 79V _pdbx_chem_comp_synonyms.name BRD4592 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##